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write deltaN only to vasp h5 if present, write to GAMMA text file only for old interface

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Alexander Hampel 2024-07-10 14:18:19 -04:00 committed by the-hampel
parent 8c22cb0036
commit 24a8014813
1 changed files with 19 additions and 18 deletions
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37
python/triqs_dft_tools/sumk_dft.py
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@ -2353,30 +2353,31 @@ class SumkDFT(object):
assert self.SP == 0, "Spin-polarized density matrix is not implemented"
if mpi.is_master_node():
with open(filename, 'w') as f:
f.write(" %i -1 ! Number of k-points, default number of bands\n" % len(kpts_to_write))
for index, ik in enumerate(kpts_to_write):
ib1 = band_window[0][ik, 0]
ib2 = band_window[0][ik, 1]
f.write(" %i %i %i\n" % (index + 1, ib1, ib2))
for inu in range(self.n_orbitals[ik, 0]):
for imu in range(self.n_orbitals[ik, 0]):
if (self.SO == 1):
valre = (deltaN['ud'][ik][inu, imu].real) / 1.0
valim = (deltaN['ud'][ik][inu, imu].imag) / 1.0
f.write(" %.14f %.14f" % (valre, valim))
else:
valre = (deltaN['up'][ik][inu, imu].real + deltaN['down'][ik][inu, imu].real) / 2.0
valim = (deltaN['up'][ik][inu, imu].imag + deltaN['down'][ik][inu, imu].imag) / 2.0
f.write(" %.14f %.14f" % (valre, valim))
f.write("\n")
if os.path.isfile('vasptriqs.h5'):
with HDFArchive('vasptriqs.h5', 'a') as vasp_h5:
if 'triqs' not in vasp_h5:
vasp_h5.create_group('triqs')
vasp_h5['triqs']['band_window'] = band_window
vasp_h5['triqs']['deltaN'] = deltaN
else:
with open(filename, 'w') as f:
f.write(" %i -1 ! Number of k-points, default number of bands\n" % len(kpts_to_write))
for index, ik in enumerate(kpts_to_write):
ib1 = band_window[0][ik, 0]
ib2 = band_window[0][ik, 1]
f.write(" %i %i %i\n" % (index + 1, ib1, ib2))
for inu in range(self.n_orbitals[ik, 0]):
for imu in range(self.n_orbitals[ik, 0]):
if (self.SO == 1):
valre = (deltaN['ud'][ik][inu, imu].real) / 1.0
valim = (deltaN['ud'][ik][inu, imu].imag) / 1.0
f.write(" %.14f %.14f" % (valre, valim))
else:
valre = (deltaN['up'][ik][inu, imu].real + deltaN['down'][ik][inu, imu].real) / 2.0
valim = (deltaN['up'][ik][inu, imu].imag + deltaN['down'][ik][inu, imu].imag) / 2.0
f.write(" %.14f %.14f" % (valre, valim))
f.write("\n")
elif dm_type == 'elk':